N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide

C25H32N4O3 — CID 54836878

IUPACN-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NCC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C25H32N4O3/c1-2-7-23(30)27-22-14-12-20(13-15-22)26-18-24(31)28-21-10-8-19(9-11-21)25(32)29-16-5-3-4-6-17-29/h8-15,26H,2-7,16-18H2,1H3,(H,27,30)(H,28,31)
InChIKeyLMSDOFMOHTXNRF-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.49
Rot. Bonds8

About N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide

N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide (PubChem CID 54836878) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide
PubChem CID54836878
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NCC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C25H32N4O3/c1-2-7-23(30)27-22-14-12-20(13-15-22)26-18-24(31)28-21-10-8-19(9-11-21)25(32)29-16-5-3-4-6-17-29/h8-15,26H,2-7,16-18H2,1H3,(H,27,30)(H,28,31)
InChIKeyLMSDOFMOHTXNRF-UHFFFAOYSA-N
XLogP4.49
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]butanamide
CID 54834226
N-[4-chloro-3-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]butanamide
CID 54834192
N-[4-(azepane-1-carbonyl)phenyl]-2-(4-propoxyanilino)acetamide
CID 54823006
2-[4-(azepane-1-carbonyl)anilino]-N-(4-bromophenyl)acetamide
CID 54834872
N-(4-fluorophenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841618
N,N-diethyl-4-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54834336
N-butyl-4-[[2-[4-(piperidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54841477
N-(3,5-dimethylphenyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841740
N-[4-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839493
2-anilino-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119702402
2-(4-chloroanilino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54810281
N-(4-hexoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54833896

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide?
The IUPAC name of N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide (CID 54836878) is N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide.
What is the SMILES notation for N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide?
The canonical SMILES for N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide is CCCC(=O)Nc1ccc(NCC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide?
The InChIKey is LMSDOFMOHTXNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-2-7-23(30)27-22-14-12-20(13-15-22)26-18-24(31)28-21-10-8-19(9-11-21)25(32)29-16-5-3-4-6-17-29/h8-15,26H,2-7,16-18H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide?
N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide has a molecular weight of 436.56 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide is sourced from PubChem (CID 54836878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).